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CAS Number: 102369-06-2


CHEM : (2S,3R)-3-heptyloxirane-2-carbaldehyde

MOL FOR: C10 H18 O2

MOL WT : 170.25

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 3.25

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 237.54 (Adapted Stein & Brown method)

Melting Pt (deg C): 18.30 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0527 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 7.02 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 103.5

log Kow used: 3.25 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1822.9 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

Epoxides, mono

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 5.70E-006 atm-m3/mole (5.77E-001 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.141E-004 atm-m3/mole (1.156E+001 Pa-m3/mole)

VP: 0.0527 mm Hg (source: MPBPVP)

WS: 104 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 3.25 (KowWin est)

Log Kaw used: -3.633 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.883

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7122

Biowin2 (Non-Linear Model) : 0.9979

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1349 (weeks )

Biowin4 (Primary Survey Model) : 4.0581 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9403

Biowin6 (MITI Non-Linear Model): 0.9299

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5389

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 6.71 Pa (0.0503 mm Hg)

Log Koa (Koawin est ): 6.883

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 4.47E-007

Octanol/air (Koa) model: 1.87E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.62E-005

Mackay model : 3.58E-005

Octanol/air (Koa) model: 0.00015

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 30.4950 E-12 cm3/molecule-sec

Half-Life = 0.351 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.209 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.6E-005 (Junge-Pankow, Mackay avg)

0.00015 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 15.45 L/kg (MCI method)

Log Koc: 1.189 (MCI method)

Koc : 252.9 L/kg (Kow method)

Log Koc: 2.403 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Ka (acid-catalyzed) at 25 deg C : 9.708E-006 L/mol-sec

Ka Half-Life at pH 7: 2.262E+004 years

(Total Ka applies to epoxide(s) only)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.809 (BCF = 64.46 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3029 days (HL = 0.4978 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.992 (BCF = 98.09)

Log BAF Arnot-Gobas method (upper trophic) = 1.992 (BAF = 98.09)

log Kow used: 3.25 (estimated)

Volatilization from Water:

Henry LC: 5.7E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 135.4 hours (5.64 days)

Half-Life from Model Lake : 1586 hours (66.08 days)

Removal In Wastewater Treatment:

Total removal: 8.76 percent

Total biodegradation: 0.15 percent

Total sludge adsorption: 8.31 percent

Total to Air: 0.30 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.04 8.42 1000

Water 37.4 360 1000

Soil 61.4 720 1000

Sediment 0.0928 3.24e+003 0

Persistence Time: 378 hr

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